ChemSpider 2D Image | 2,10-Difluorobenzo[rst]pentaphene | C24H12F2

2,10-Difluorobenzo[rst]pentaphene

  • Molecular FormulaC24H12F2
  • Average mass338.349 Da
  • Monoisotopic mass338.090698 Da
  • ChemSpider ID39855

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2,10-Difluorbenzo[rst]pentaphen [German] [ACD/IUPAC Name]
2,10-Difluorobenzo[rst]pentaphene [ACD/IUPAC Name]
2,10-Difluorobenzo[rst]pentaphène [French] [ACD/IUPAC Name]
Benzo[rst]pentaphene, 2,10-difluoro- [ACD/Index Name]
2,10-Difluorobenzo(a,i)pyrene
2,10-Difluorobenzo(rst)pentaphene
2,10-Difluorodibenzo(a,i)pyrene
61735-78-2 [RN]
Benzo(rst)pentaphene, 2,10-difluoro-

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 2006947 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 557.3±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 80.8±3.0 kJ/mol
Flash Point: 248.5±10.5 °C
Index of Refraction: 1.867
Molar Refractivity: 108.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 7.74
ACD/LogD (pH 5.5): 7.45
ACD/BCF (pH 5.5): 270970.72
ACD/KOC (pH 5.5): 269438.69
ACD/LogD (pH 7.4): 7.45
ACD/BCF (pH 7.4): 270970.72
ACD/KOC (pH 7.4): 269438.69
Polar Surface Area: 0 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 62.7±3.0 dyne/cm
Molar Volume: 238.6±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  7.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-010  (Modified Grain method)
    Subcooled liquid VP: 1.69E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.0001543
       log Kow used: 7.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5851e-005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-007  atm-m3/mole
   Group Method:   1.12E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.443E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.69  (KowWin est)
  Log Kaw used:  -5.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.045
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.6908
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.8382  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6842  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1611
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3091
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.25E-006 Pa (1.69E-008 mm Hg)
  Log Koa (Koawin est  ): 13.045
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.33 
       Octanol/air (Koa) model:  2.72 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.1402 E-12 cm3/molecule-sec
      Half-Life =     0.506 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.071 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.339E+007
      Log Koc:  7.369 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.490 (BCF = 3.094e+004)
       log Kow used: 7.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       9618  hours   (400.7 days)
    Half-Life from Model Lake : 1.051E+005  hours   (4378 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0289          12.1         1000       
   Water     0.706           4.32e+003    1000       
   Soil      44.5            8.64e+003    1000       
   Sediment  54.7            3.89e+004    0          
     Persistence Time: 1.19e+004 hr




                    

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